Documenti di Didattica
Documenti di Professioni
Documenti di Cultura
www.elsevier.com/locate/ijhmt
Abstract
A molecular dynamics (MD) simulation method is developed to study the evaporation of submicron droplets in a
gaseous surrounding. A new methodology is proposed to specify initial conditions for the droplet and the ambient uid,
and to identify droplet shape during the vaporization process. The vaporization of xenon droplets in nitrogen ambient
under subcritical and supercritical conditions is examined. Both spherical and non-spherical droplets are considered.
The MD simulations are shown to be independent of the droplet and system sizes considered, although the observed
vaporization behavior exhibits some scatter, as expected. The MD results are used to examine the eects of ambient and
droplet properties on the vaporization characteristics of submicron droplets. For subcritical conditions, it is shown that
a spherical droplet maintains its sphericity, while an initially non-spherical droplet attains the spherical shape very early
in its lifetime, i.e., within 10% of the lifetime. For both spherical and non-spherical droplets, the subcritical vaporization, which is characterized by the migration of xenon particles that constitute the droplet to the ambient, exhibits
characteristics that are analogous to those reported for continuum-size droplets. The vaporization process consists of
an initial liquid-heating stage during which the vaporization rate is relatively low, followed by nearly constant liquidtemperature evaporation at a pseudo wet-bulb temperature. The rate of vaporization increases as the ambient
temperature and/or the initial droplet temperature are increased. For the supercritical case, the droplet does not return
to the spherical conguration, i.e., its sphericity deteriorates sharply, and its temperature increases continuously during
the vaporization process.
2003 Elsevier Science Ltd. All rights reserved.
Keywords: Molecular dynamics simulations; Submicron droplet; Subcritical and supercritical evaporation
1. Introduction
The physics of droplet vaporization has attracted
much interest during the past decades due to the crucial role played by sprays and atomizers in numerous propulsion, industrial, and environmental systems.
Amongst them, spray combustion perhaps represents
the most important application, considering the range of
devices that rely on liquidfuel combustion as their main
source of energy. Consequently, many researchers in this
0017-9310/03/$ - see front matter 2003 Elsevier Science Ltd. All rights reserved.
doi:10.1016/S0017-9310(03)00101-7
3180
L. Consolini et al. / International Journal of Heat and Mass Transfer 46 (2003) 31793188
L. Consolini et al. / International Journal of Heat and Mass Transfer 46 (2003) 31793188
2. Model formulation
The rst step in a MD simulation is to choose the
model that best represents the interaction between elementary particles. From a classical mechanics standpoint, it is commonly accepted that atoms and molecules
exert intermolecular forces, which are described through
a potential energy function. The present study employs
the Lennard-Jones 12-6 potential [12], whose analytical
form is
"
6 #
12
rij
rij
Uij rij 4eij
1
rij
rij
In the above expression rij represents the intermolecular
separation distance between particles i and j. Furthermore, eij and rij are the minimum energy and the zero
energy separation distance relative to the pair. Data for e
and r of a wide range of atoms and small molecules are
widely available [13,14]. For cross interactions between
dierent species, it is common to use mixing rules such
as the Lorentz-Berthelot [15], which are given by
p
eij ei ej
2
rij 12 ri rj
3181
3182
L. Consolini et al. / International Journal of Heat and Mass Transfer 46 (2003) 31793188
Fig. 1. Snapshots of the xenon droplet during the vaporization process at (a) t 0, (b) 510 ps, (c) 926 ps and (d) 1030 ps. Only xenon
molecules are shown.
and ambient temperatures, respectively, while maintaining a motionless center of mass. Details are provided
in Ref. [17]. Once the velocity scaling is stopped, which
typically involves 100 time steps, the system is left to
adjust further for a brief time period (typically 1000 time
steps). During this period, the ambient and droplet
particle velocities will generally adapt to the system
conguration. The end of the initialization period corresponds to the start of the production part of the
simulation and, therefore, represents the origin of time.
3. Results
3.2. Eect of initial droplet and system sizes
3.1. Droplet evaporation
In order to assess the capability of the MD model to
distinguish droplet from ambient during the vaporization process, snapshots of the simulated system were
recorded at dierent instances in time. Fig. 1 presents
these snapshots or instantaneous pictures for a xenon
droplet, with an initial diameter of 6.88 nm and initial
L. Consolini et al. / International Journal of Heat and Mass Transfer 46 (2003) 31793188
3183
minfa; b; cg
maxfa; b; cg
Large System
Medium System
Small System
Fig. 3. Droplet sphericity plotted versus the normalized time for the three systems discussed in the context of Fig. 2.
3184
L. Consolini et al. / International Journal of Heat and Mass Transfer 46 (2003) 31793188
Fig. 4. Temporal evolution of the number of droplet particles for dierent ambient temperatures.
L. Consolini et al. / International Journal of Heat and Mass Transfer 46 (2003) 31793188
3185
220
0.9
200
0.8
0.7
180
0.6
160
0.5
0.4
140
(a)
0.3
0.2
120
(a)
22
100
0
85
170
255
340
425
65
87
500
130
(b)
450
1250
108
Time (picoseconds)
510
Time (picoseconds)
43
400
350
1000
300
250
750
200
150
500
100
0
250
29
58
86
115
144
173
Time (picoseconds)
(b)
Subcritical
Supercritical
0
0
85
170
255
340
425
510
Time (picoseconds)
Amb.Temp.:1030K
Fig. 6. Temporal variation of (a) sphericity and (b) temperature of an initially elliptical droplet evaporating under subcritical and supercritical conditions.
Amb.Temp.:330K
Fig. 5. Temporal evolution of (a) droplet temperature, and (b)
ambient temperature for the three cases discussed in the context
of Fig. 4.
questionable. In order to address this issue, MD simulations are used to study the vaporization of initially
non-spherical droplets under both subcritical and supercritical conditions. An initially elliptic xenon droplet
with an initial density of 2250 kg/m3 and comprising of
1800 atoms is considered. For the subcritical case, the
initial liquid temperature is 165 K, while the ambient
temperature and pressure are 650 K and 16 bar respectively. For the supercritical case, the initial liquid temperature is 266 K, and the ambient temperature and
pressure are 1320 K and 78 bar respectively.
Fig. 6 presents the temporal variation of sphericity
(S) and temperature for an initially elliptic droplet for
both the subcritical and supercritical conditions. For
both cases, the initial value of S is 0.65, dened by the
following half-axis values: a 4:50 nm, b 2:90 nm
and c 3:25 nm. For the subcritical case, the initially
elliptical droplet attains the spherical shape rather early
3186
L. Consolini et al. / International Journal of Heat and Mass Transfer 46 (2003) 31793188
Fig. 7. Snapshots of xenon atoms for an initially non-spherical droplet at (a) t 0 ps, (b) 10 ps, (c) 16 ps and (d) 36 ps for the
subcritical case. Only xenon particles are shown.
1
Dr oplet Spher icity, S
0.9
0.8
0.7
0.6
0.5
0.4
0
26
52
78
104
130
156
Time (picoseconds)
Dr oplet Temp.: 195K
Dr oplet Temp.: 130K
L. Consolini et al. / International Journal of Heat and Mass Transfer 46 (2003) 31793188
3187
4. Conclusions
Acknowledgements
References
[1] W.A. Sirignano, Fluid Dynamics and Transport of Sprays,
Cambridge University Press, UK, 1999.
[2] S.K. Aggarwal, A. Tong, W.A. Sirignano, A comparison
of vaporization models for spray calculations, AIAA J. 22
(10) (1984) 14481457.
[3] K.C. Hsieh, J.S. Shuen, V. Yang, Droplet vaporization in
high pressure environments I: near critical conditions,
Combust. Sci. Tech. 76 (1991) 111132.
[4] G. Zhu, S.K. Aggarwal, Transient supercritical droplet
vaporization with emphasis on the eects of equation of
state, International Journal of Heat and Mass Transfer 43
(2000) 11571171.
[5] B. Chehroudi, Private Communication, 2001.
[6] S.D. Givler, J. Abraham, Supercritical droplet vaporization and combustion studies, Prog. Energy Combust. Sci.
22 (1996) 128.
[7] J.P. Delplanque, W.A. Sirignano, Numerical study of the
transient vaporization of an oxygen droplet at sub- and
super-critical conditions, Int. J. Heat Mass Transfer 36
(1993) 303314.
[8] V. Yang, Modeling of supercritical vaporization, mixing,
and combustion processes in liquid-fueled propulsion
systems, Proc. Combust. Inst. 28 (2000) 16441662.
[9] L.N. Long, M.M. Micci, B.C. Wong, Molecular dynamics
simulation of droplet evaporation, Comput. Phys. Commun. 96 (1996) 167172.
[10] T.L. Kaltz, L.N. Long, M.M. Micci, J.K. Little, Supercritical vaporization of liquid oxygen droplets using
molecular simulations, Combust. Sci. Tech. 136 (1998)
279301.
[11] J.H. Walther, P.J. Koumoutsakos, Molecular dynamics
simulation of nanodroplet evaporation, J. Heat Transfer
123 (2001) 741748.
[12] J.M. Haile, Molecular Dynamics, Elementary Methods,
Wiley, New York, 1992.
[13] J.O. Hirschfelder, C.F. Curtiss, R.B. Bird, Molecular
Theory of Gases and Liquids, fourth ed., John Wiley &
Sons, New York, 1967.
[14] L.L. Lee, Molecular Thermodynamics Nonideal Fluids,
Butterworths, Boston, 1988.
3188
L. Consolini et al. / International Journal of Heat and Mass Transfer 46 (2003) 31793188